From mundane to surprising nonadditivity: drivers and impact on ML models
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Publisher
Springer Science and Business Media LLC
Link
https://link.springer.com/content/pdf/10.1007/s10822-024-00566-0.pdf
Reference34 articles.
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2. Biela A, Betz M, Heine A, Klebe G (2012) Water makes the difference: rearrangement of water solvation layer triggers non-additivity of functional group contributions in protein-ligand binding. ChemMedChem 7:1423–1434. https://doi.org/10.1002/cmdc.201200206
3. Kramer C, Fuchs JE, Liedl KR (2015) Strong nonadditivity as a key structure–activity relationship feature: distinguishing structural changes from assay artifacts. J Chem Inf Model 55:483–494. https://doi.org/10.1021/acs.jcim.5b00018
4. Gomez L, Xu R, Sinko W et al (2018) Mathematical and Structural characterization of strong nonadditive structure–activity relationship caused by protein conformational changes. J Med Chem 61:7754–7766. https://doi.org/10.1021/acs.jmedchem.8b00713
5. Kramer C (2019) Nonadditivity Analysis. J Chem Inf Model 59:4034–4042. https://doi.org/10.1021/acs.jcim.9b00631
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